BioLiP

PDB

BioLiP

PDB CCD ID:

HM8

Number of entries in BioLiP:

Chemical formula:

C7 H10 N2 O7 S2

InChI:

InChI=1S/C7H10N2O7S2/c1-2(16-18(12,13)14)3(8)5-9-4(7(11)17)6(10)15-5/h2-3,10H,8H2,1H3,(H,11,17)(H,12,13,14)/t2-,3+/m1/s1

InChIKey:

ARRKNNQNBGDPEN-GBXIJSLDSA-N

SMILES:

Software	SMILES
ACDLabs 12.01	S=C(O)c1nc(oc1O)C(N)C(OS(=O)(=O)O)C
OpenEye OEToolkits 1.7.0	CC(C(c1nc(c(o1)O)C(=S)O)N)OS(=O)(=O)O
CACTVS 3.370	C[CH](O[S](O)(=O)=O)[CH](N)c1oc(O)c(n1)C(O)=S
CACTVS 3.370	C[C@@H](O[S](O)(=O)=O)[C@H](N)c1oc(O)c(n1)C(O)=S
OpenEye OEToolkits 1.7.0	C[C@H]([C@@H](c1nc(c(o1)O)C(=S)O)N)OS(=O)(=O)O

Name:

2-[(1S,2R)-1-amino-2-(sulfooxy)propyl]-5-hydroxy-1,3-oxazole-4-carbothioic O-acid

ZINC:

ZINC000098208996

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).